Zobrazeno 1 - 10
of 193
pro vyhledávání: '"I. B. FERREIRA"'
Publikováno v:
Journal of Molecular Modeling. 26
Non-relativistic and Douglas-Kroll-Hess (DKH) basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides are generated. These sets are appropriated to describe electrons away from the nuclei. Using the DKH augmented sets along wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a1b01925fefc21ff44ddf8123182f83
https://doi.org/10.1007/s00894-020-04365-w
https://doi.org/10.1007/s00894-020-04365-w
Publikováno v:
Computational and Theoretical Chemistry. 1135:28-33
Non-relativistic and Douglas-Kroll-Hess (DKH) segmented all-electron basis sets of valence triple zeta quality plus polarization functions (TZP) for the actinides are developed. To describe accurately the properties that depend on a good description
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::87cd28a05036f3f524ac58bc60eb0909
https://doi.org/10.1016/j.comptc.2018.05.010
https://doi.org/10.1016/j.comptc.2018.05.010
Publikováno v:
European Journal of Public Health. 29
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f1ffd9bb7fd31dcbaef47a288d8f23c
https://doi.org/10.1093/eurpub/ckz034.034
https://doi.org/10.1093/eurpub/ckz034.034
Publikováno v:
Journal of Molecular Modeling. 25
Nonrelativistic and relativistic (Douglas-Kroll-Hess, DKH) segmented all-electron Gaussian basis sets of valence triple zeta quality plus polarization functions (TZP) for the lanthanides were developed. As some atomic and molecular properties depend
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c7859d5b2e06c510b648316b67a9bc7
https://doi.org/10.1007/s00894-019-3924-8
https://doi.org/10.1007/s00894-019-3924-8
Publikováno v:
Chemical Physics Letters. 771:138548
Segmented all-electron basis set of triple zeta valence quality plus polarization functions for the elements from H to Xe to be used together with the ZORA Hamiltonian is developed. This set was augmented with diffuse functions in order to properly d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d046c5ef05e4532ce84b0b47bbd9c3b4
https://doi.org/10.1016/j.cplett.2021.138548
https://doi.org/10.1016/j.cplett.2021.138548
Autor:
Lucas Sousa Carvalho Martins, Amanda Z. de Oliveira, I. B. Ferreira, P. A. Fantin, C.T. Campos, Francisco Elias Jorge
Publikováno v:
Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0c4128baadc72282b32c92150b5f658a
https://doi.org/10.3390/mol2net-04-05446
https://doi.org/10.3390/mol2net-04-05446
Autor:
Isabel Cristina Boleli, Sarah Sgavioli, I. B. Ferreira, T. I. Vicentini, J. B. Matos Junior, Viviane de Souza Morita
Publikováno v:
Web of Science
Repositório Institucional da UNESP
Universidade Estadual Paulista (UNESP)
instacron:UNESP
Repositório Institucional da UNESP
Universidade Estadual Paulista (UNESP)
instacron:UNESP
Made available in DSpace on 2015-10-21T20:25:03Z (GMT). No. of bitstreams: 0 Previous issue date: 2015-05-01 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) We investigated the effects of incubation temperatures and vitamin C inject
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8363a3e5bc13b927c9862e52e4ab0537
https://doi.org/10.3382/ps/pev058
https://doi.org/10.3382/ps/pev058
Publikováno v:
The Journal of chemical physics. 145(24)
For the actinides, two segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) are developed. One of them must be used along with the non-relativistic Hamiltonian, whereas the other with the Douglas-Kroll-He
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ca2b7f0ebf1adfab8290d5693507266
https://pubmed.ncbi.nlm.nih.gov/28049304
https://pubmed.ncbi.nlm.nih.gov/28049304